5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C17H14ClF2NO4 — CID 42008082

IUPAC5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(NCc1ccc(OC(F)F)cc1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H14ClF2NO4/c18-13-7-11(8-14-15(13)24-6-5-23-14)16(22)21-9-10-1-3-12(4-2-10)25-17(19)20/h1-4,7-8,17H,5-6,9H2,(H,21,22)
InChIKeyWWBZUHCTEOOKCP-UHFFFAOYSA-N
MW369.75 g/mol
LogP3.64
Rot. Bonds5

About 5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 42008082) has the molecular formula C17H14ClF2NO4 and a molecular weight of 369.75 g/mol. Its IUPAC name is 5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID42008082
Molecular FormulaC17H14ClF2NO4
Molecular Weight369.75 g/mol
Exact Mass369.06
IUPAC Name5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(NCc1ccc(OC(F)F)cc1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H14ClF2NO4/c18-13-7-11(8-14-15(13)24-6-5-23-14)16(22)21-9-10-1-3-12(4-2-10)25-17(19)20/h1-4,7-8,17H,5-6,9H2,(H,21,22)
InChIKeyWWBZUHCTEOOKCP-UHFFFAOYSA-N
XLogP3.64
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.75
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27540023
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide
CID 9048850
7-chloro-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 9404639
N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide
CID 46601534
6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55509458
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 9405471
N-(1,3-benzodioxol-5-ylmethyl)-4-(difluoromethoxy)benzamide
CID 2623503
6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29206385
N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55780759
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
3-chloro-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]benzamide
CID 78867495
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 42008082) is 5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is O=C(NCc1ccc(OC(F)F)cc1)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is WWBZUHCTEOOKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2NO4/c18-13-7-11(8-14-15(13)24-6-5-23-14)16(22)21-9-10-1-3-12(4-2-10)25-17(19)20/h1-4,7-8,17H,5-6,9H2,(H,21,22).
What are the key properties of 5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 369.75 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 42008082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).